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CAS 2218-52-2 SODIUM DIFLUOROACETATE molecular structure lightbox
CAS RN: 2218-52-2

SODIUM DIFLUOROACETATE

  • Product code: SSC-106687
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2218-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

2218-52-2 / sodium 2,2-difluoroacetate

Standard CAS: 2218-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2218-52-2
Multi CAS
No
Molecular Formula
C2HF2NaO2
Molecular Weight
118.010000
Exact Mass
117.984230
SMILES
C(C(=O)[O-])(F)F.[Na+]
InChI
InChI=1S/C2H2F2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1
InChIKey
PFYAMVWLZDZJOQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
11.01
TPSA
40.13

LogP / Solubility

WLOGP
-3.99
MLOGP
-3.53
XLogP3
-3.99
Consensus LogP
-3.84
Log S (ESOL)
2.01
Class (ESOL)
Highly soluble
Log S (Ali)
2.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.77
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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